N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 572167
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC(Cc1cccnc1)C
• InChI: InChI=1S/C30H38N4O2/c1-23(20-25-6-5-16-31-22-25)33-27-14-18-34(19-15-27)28-11-9-24(10-12-28)21-30(35)32-17-13-26-7-3-4-8-29(26)36-2/h3-12,16,22-23,27,33H,13-15,17-21H2,1-2H3,(H,32,35)
• InChIKey: OOBHRYMZERDEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60945797
• LogD (pH = 7.4): 1.2728562
• Log P: 3.8470297
• 摩尔折射率: 146.1298 cm^3
• 极化性: 56.320755 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -6.02
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10